CID 404348

Chembl9531

Structural Information

Molecular Formula
C21H19N7O2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC=C(C=C2)C(=N)N)C(=O)NC3=CC=C(C=C3)C(=N)N
InChI
InChI=1S/C21H19N7O2/c22-18(23)12-4-8-14(9-5-12)26-20(29)16-2-1-3-17(28-16)21(30)27-15-10-6-13(7-11-15)19(24)25/h1-11H,(H3,22,23)(H3,24,25)(H,26,29)(H,27,30)
InChIKey
OFJQDWDOCCNEIS-UHFFFAOYSA-N
Compound name
2-N,6-N-bis(4-carbamimidoylphenyl)pyridine-2,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

401.16003 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16731 193.0
[M+Na]+ 424.14925 195.2
[M-H]- 400.15275 200.6
[M+NH4]+ 419.19385 199.1
[M+K]+ 440.12319 191.0
[M+H-H2O]+ 384.15729 181.9
[M+HCOO]- 446.15823 216.9
[M+CH3COO]- 460.17388 239.7
[M+Na-2H]- 422.13470 195.1
[M]+ 401.15948 185.5
[M]- 401.16058 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe